(Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol

C39H47IO4SSi — CID 10865593

About (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol

(Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol (PubChem CID 10865593) has the molecular formula C39H47IO4SSi and a molecular weight of 766.86 g/mol. Its IUPAC name is (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol.

Molecular Properties

• Compound Name: (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol
• PubChem CID: 10865593
• Molecular Formula: C39H47IO4SSi
• Molecular Weight: 766.86 g/mol
• Exact Mass: 766.20
• IUPAC Name: (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol
• SMILES: COc1ccc(CO[C@H]([C@@H](O)/C(I)=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)CSc2ccccc2)cc1
• InChI: InChI=1S/C39H47IO4SSi/c1-38(2,3)46(33-18-12-8-13-19-33,34-20-14-9-15-21-34)44-27-26-35(40)36(41)37(43-28-30-22-24-31(42-6)25-23-30)39(4,5)29-45-32-16-10-7-11-17-32/h7-26,36-37,41H,27-29H2,1-6H3/b35-26-/t36-,37+/m0/s1
• InChIKey: SZONILTUQQPTAE-UPYQDFENSA-N
• XLogP: 8.66
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.86
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol?

The IUPAC name of (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol (CID 10865593) is (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol.

What is the SMILES notation for (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol?

The canonical SMILES for (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol is COc1ccc(CO[C@H]([C@@H](O)/C(I)=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)CSc2ccccc2)cc1.

What is the InChIKey of (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol?

The InChIKey is SZONILTUQQPTAE-UPYQDFENSA-N. The full InChI is InChI=1S/C39H47IO4SSi/c1-38(2,3)46(33-18-12-8-13-19-33,34-20-14-9-15-21-34)44-27-26-35(40)36(41)37(43-28-30-22-24-31(42-6)25-23-30)39(4,5)29-45-32-16-10-7-11-17-32/h7-26,36-37,41H,27-29H2,1-6H3/b35-26-/t36-,37+/m0/s1.

What are the key properties of (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol?

(Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol has a molecular weight of 766.86 g/mol, XLogP of 8.66, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,4R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-3-iodo-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-7-phenylsulfanylhept-2-en-4-ol is sourced from PubChem (CID 10865593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).